UCSF

ZINC13730006

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 24 Yes

Popular Name: 1-(1-benzyl-4-piperidyl)-3-(4-fluorophenyl)propan-2-one 1-(1-benzyl-4-piperidyl)-3-(4-fl…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.11 13.4 -41.68 1 2 1 22 326.435 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 316 0.38 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 316 0.38 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 316 0.38 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 1100 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_MOUSE P35363 Serotonin 2a (5-HT2a) Receptor, Mouse 316 0.38 Binding ≤ 1μM
5HT2B_MOUSE Q02152 Serotonin 2b (5-HT2b) Receptor, Mouse 316 0.38 Binding ≤ 1μM
5HT2C_MOUSE P34968 Serotonin 2c (5-HT2c) Receptor, Mouse 316 0.38 Binding ≤ 1μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 3 0.50 Binding ≤ 1μM
DRD2_MOUSE P61168 Dopamine D2 Receptor, Mouse 1100 0.35 Binding ≤ 10μM
5HT2A_MOUSE P35363 Serotonin 2a (5-HT2a) Receptor, Mouse 316 0.38 Binding ≤ 10μM
5HT2B_MOUSE Q02152 Serotonin 2b (5-HT2b) Receptor, Mouse 316 0.38 Binding ≤ 10μM
5HT2C_MOUSE P34968 Serotonin 2c (5-HT2c) Receptor, Mouse 316 0.38 Binding ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 3 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors

Analogs ( Draw Identity 99% 90% 80% 70% )